4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile

C12H14N4OS — CID 154004302

IUPAC4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile
SMILESN#CCCCSC1=CN(O)NN1c1ccccc1
InChIInChI=1S/C12H14N4OS/c13-8-4-5-9-18-12-10-15(17)14-16(12)11-6-2-1-3-7-11/h1-3,6-7,10,14,17H,4-5,9H2
InChIKeyWWEXEWAAGZKQPB-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.45
Rot. Bonds5

About 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile

4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile (PubChem CID 154004302) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile
PubChem CID154004302
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile
SMILESN#CCCCSC1=CN(O)NN1c1ccccc1
InChIInChI=1S/C12H14N4OS/c13-8-4-5-9-18-12-10-15(17)14-16(12)11-6-2-1-3-7-11/h1-3,6-7,10,14,17H,4-5,9H2
InChIKeyWWEXEWAAGZKQPB-UHFFFAOYSA-N
XLogP2.45
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile (CID 154004302) is 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile is N#CCCCSC1=CN(O)NN1c1ccccc1.
What is the InChIKey of 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile?
The InChIKey is WWEXEWAAGZKQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-8-4-5-9-18-12-10-15(17)14-16(12)11-6-2-1-3-7-11/h1-3,6-7,10,14,17H,4-5,9H2.
What are the key properties of 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile?
4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile has a molecular weight of 262.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-phenyl-2H-triazol-4-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 154004302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).